Scattering of solitary waves in granular media

A detailed numerical study of the scattering of solitary waves by a barrier, in a granular media with Hertzian contact, shows the existence of secondary multipulse structures generated at the interface of two "sonic vacua", which have a similar structure as the one previously found by Nesterenko and coworkers.Comment: 4 pages, 9 figures (fig 5, replaced). Submitted to PR

Korn's second inequality and geometric rigidity with mixed growth conditions

Geometric rigidity states that a gradient field which is $L^p$-close to the set of proper rotations is necessarily $L^p$-close to a fixed rotation, and is one key estimate in nonlinear elasticity. In several applications, as for example in the theory of plasticity, energy densities with mixed growth appear. We show here that geometric rigidity holds also in $L^p+L^q$ and in $L^{p,q}$ interpolation spaces. As a first step we prove the corresponding linear inequality, which generalizes Korn's inequality to these spaces

DEVELOPMENT OF QGIS PLUGIN FOR URBAN ENERGY SIMULATION USING 3D CITY MODEL AT THE CITY DISTRICT LEVEL

In the context of climate change, the increasing demand for energy-efficient buildings and sustainable urban development has become a pressing issue due to the significant proportion of global energy consumption and carbon dioxide (CO2) emissions attributable to the building sector. This requires a concerted effort to reduce its environmental impact, and Geographic Information System (GIS) applications are vital tools for achieving this by optimizing heat supply, calculating costs, analyzing profitability, and balancing CO2 emissions. This study aims to address the challenge of achieving energy efficiency and reducing CO2 emissions in the building sector, specifically at the district level. To this end, the research objective is to develop a QGIS plugin that can simulate urban energy demand at the district level by integrating 2D data with CityGML files and connecting QGIS to SimStadt software via API to visualize the simulated urban energy results in 3D on the Web Globe. The proposed plugin leverages the open-source QGIS tool QField to capture building conditions and connect 2D and 3D data on urban energy simulation. Supplementary to this, this plugin provides up-to-date information on energy demand, consumption, CO2 emissions, building component conditions via updating related tables in the database. Decision-makers can use this comprehensive and user-friendly tool to understand and act on the results, ultimately leading to a CO2-neutral district by 2045. The development of the QGIS plugin represents a significant step towards sustainable urban development and climate change mitigation by utilizing GIS applications for optimizing energy demand and reducing CO2 emissions in the built environment

Translationally invariant nonlinear Schrodinger lattices

Persistence of stationary and traveling single-humped localized solutions in the spatial discretizations of the nonlinear Schrodinger (NLS) equation is addressed. The discrete NLS equation with the most general cubic polynomial function is considered. Constraints on the nonlinear function are found from the condition that the second-order difference equation for stationary solutions can be reduced to the first-order difference map. The discrete NLS equation with such an exceptional nonlinear function is shown to have a conserved momentum but admits no standard Hamiltonian structure. It is proved that the reduction to the first-order difference map gives a sufficient condition for existence of translationally invariant single-humped stationary solutions and a necessary condition for existence of single-humped traveling solutions. Other constraints on the nonlinear function are found from the condition that the differential advance-delay equation for traveling solutions admits a reduction to an integrable normal form given by a third-order differential equation. This reduction also gives a necessary condition for existence of single-humped traveling solutions. The nonlinear function which admits both reductions defines a two-parameter family of discrete NLS equations which generalizes the integrable Ablowitz--Ladik lattice.Comment: 24 pages, 4 figure

Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations

In this paper we motivate, formulate and analyze the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) equations for molecular systems under Coulomb interaction. They consist in approximating the N-particle Schrodinger wavefunction by a (time-dependent) linear combination of (time-dependent) Slater determinants. The equations of motion express as a system of ordinary differential equations for the expansion coefficients coupled to nonlinear Schrodinger-type equations for mono-electronic wavefunctions. The invertibility of the one-body density matrix (full-rank hypothesis) plays a crucial role in the analysis. Under the full-rank assumption a fiber bundle structure shows up and produces unitary equivalence between convenient representations of the equations. We discuss and establish existence and uniqueness of maximal solutions to the Cauchy problem in the energy space as long as the density matrix is not singular. A sufficient condition in terms of the energy of the initial data ensuring the global-in-time invertibility is provided (first result in this direction). Regularizing the density matrix breaks down energy conservation, however a global well-posedness for this system in L^2 is obtained with Strichartz estimates. Eventually solutions to this regularized system are shown to converge to the original one on the time interval when the density matrix is invertible.Comment: 48 pages, 1 figur

On the effect of interactions beyond nearest neighbours on non-convex lattice systems

We analyse the rigidity of non-convex discrete energies where at least nearest and next-to-nearest neighbour interactions are taken into account. Our purpose is to show that interactions beyond nearest neighbours have the role of penalising changes of orientation and, to some extent, they may replace the positive-determinant constraint that is usually required when only nearest neighbours are accounted for. In a discrete to continuum setting, we prove a compactness result for a family of surface-scaled energies and we give bounds on its possible Gamma-limit in terms of interfacial energies that penalise changes of orientation

Orthogonality conditions and asymptotic stability in the Stefan problem with surface tension

We prove nonlinear asymptotic stability of steady spheres in the two-phase Stefan problem with surface tension. Our method relies on the introduction of appropriate orthogonality conditions in conjunction with a high-order energy method.Comment: 25 pages, important references added, two remarks added, typos correcte

A mathematical and computational review of Hartree-Fock SCF methods in Quantum Chemistry

We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for the electronic problem. Special emphasis is placed in the most relevant mathematical aspects of the theoretical derivation of the final equations, as well as in the results regarding the existence and uniqueness of their solutions. All Hartree-Fock versions with different spin restrictions are systematically extracted from the general case, thus providing a unifying framework. Then, the discretization of the one-electron orbitals space is reviewed and the Roothaan-Hall formalism introduced. This leads to a exposition of the basic underlying concepts related to the construction and selection of Gaussian basis sets, focusing in algorithmic efficiency issues. Finally, we close the review with a section in which the most relevant modern developments (specially those related to the design of linear-scaling methods) are commented and linked to the issues discussed. The whole work is intentionally introductory and rather self-contained, so that it may be useful for non experts that aim to use quantum chemical methods in interdisciplinary applications. Moreover, much material that is found scattered in the literature has been put together here to facilitate comprehension and to serve as a handy reference.Comment: 64 pages, 3 figures, tMPH2e.cls style file, doublesp, mathbbol and subeqn package

International registry on the use of the CytoSorb® adsorber in ICU patients

INTRODUCTION: The aim of this clinical registry is to record the use of CytoSorb® adsorber device in critically ill patients under real-life conditions. METHODS: The registry records all relevant information in the course of product use, e. g., diagnosis, comorbidities, course of the condition, treatment, concomitant medication, clinical laboratory parameters, and outcome (ClinicalTrials.gov Identifier: NCT02312024). Primary endpoint is in-hospital mortality as compared to the mortality predicted by the APACHE II and SAPS II score, respectively. RESULTS: As of January 30, 2017, 130 centers from 22 countries were participating. Data available from the start of the registry on May 18, 2015 to November 24, 2016 (122 centers; 22 countries) were analyzed, of whom 20 centers from four countries provided data for a total of 198 patients (mean age 60.3 ± 15.1 years, 135 men [68.2%]). In all, 192 (97.0%) had 1 to 5 Cytosorb® adsorber applications. Sepsis was the most common indication for CytoSorb® treatment (135 patients). Mean APACHE II score in this group was 33.1 ± 8.4 [range 15-52] with a predicted risk of death of 78%, whereas the observed mortality was 65%. There were no significant decreases in the SOFA scores after treatment (17.2 ± 4.8 [3-24]). However interleukin-6 levels were markedly reduced after treatment (median 5000 pg/ml before and 289 pg/ml after treatment, respectively). CONCLUSIONS: This third interim report demonstrates the feasibility of the registry with excellent data quality and completeness from 20 study centers. The results must be interpreted with caution, since the numbers are still small; however the disease severity is remarkably high and suggests that adsorber treatment might be used as an ultimate treatment in life-threatening situations. There were no device-associated side effects